MMsINC Database Search


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MMsINC code: MMs00297766

Type: Neutral
Formula: C₁₃H₁₈N₄O₄S

SMILES:

S(CC(O)CO)c1nc2N(C)C(=O)NC(=O)c2n1C\C=C\C

InChI:

InChI=1/C13H18N4O4S/c1-3-4-5-17-9-10(16(2)12(21)15-11(9)20)14-13(17)22-7-8(19)6-18/h3-4,8,18-19H,5-7H2,1-2H3,(H,15,20,21)/b4-3+/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.07265 kcal/mol

Physical Properties
Molecular Weight: 326.377 g/mol	logS: -2.83901	SlogP: 0.4705	Reactive groups: 0

Topological Properties
Globularity: 0.0893312	Sterimol/B1: 2.38543	Sterimol/B2: 2.41032	Sterimol/B3: 4.67416
Sterimol/B4: 11.0537	Sterimol/L: 14.7172

Surface and Volume Properties
Accessible surface: 565.164	Positive charged surface: 403.823	Negative charged surface: 161.341	Volume: 290
Hydrophobic surface: 291.359	Hydrophilic surface: 273.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.